3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 669846
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)17-11-18(23(3)22-17)21-19(25)24(13-16-5-4-10-26-16)12-15-6-8-20-9-7-15/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3,(H,21,25)
• InChIKey: UFRCUFHPDBPREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.215369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.03225
• LogD (pH = 7.4): 2.1405714
• Log P: 2.142196
• 摩尔折射率: 112.0511 cm^3
• 极化性: 38.23414 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6